(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

C31H25N3O3 — CID 66803308

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C31H25N3O3/c1-2-28(23-4-3-5-27(19-23)37-26-14-16-32-17-15-26)31(24-11-12-29-25(18-24)20-33-34-29)22-9-6-21(7-10-22)8-13-30(35)36/h3-20H,2H2,1H3,(H,33,34)(H,35,36)/b13-8+,31-28+
InChIKeyFYVDGCNRUBROJH-USBHXPTNSA-N
MW487.56 g/mol
LogP7.22
Rot. Bonds8

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66803308) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66803308
Molecular FormulaC31H25N3O3
Molecular Weight487.56 g/mol
Exact Mass487.19
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C31H25N3O3/c1-2-28(23-4-3-5-27(19-23)37-26-14-16-32-17-15-26)31(24-11-12-29-25(18-24)20-33-34-29)22-9-6-21(7-10-22)8-13-30(35)36/h3-20H,2H2,1H3,(H,33,34)(H,35,36)/b13-8+,31-28+
InChIKeyFYVDGCNRUBROJH-USBHXPTNSA-N
XLogP7.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66803308) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccncc2)c1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is FYVDGCNRUBROJH-USBHXPTNSA-N. The full InChI is InChI=1S/C31H25N3O3/c1-2-28(23-4-3-5-27(19-23)37-26-14-16-32-17-15-26)31(24-11-12-29-25(18-24)20-33-34-29)22-9-6-21(7-10-22)8-13-30(35)36/h3-20H,2H2,1H3,(H,33,34)(H,35,36)/b13-8+,31-28+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 487.56 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(3-pyridin-4-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).